4-Deoxyglucarate
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Identification
- Generic Name
- 4-Deoxyglucarate
- DrugBank Accession Number
- DB03212
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 192.1235
Monoisotopic: 192.02700261 - Chemical Formula
- C6H8O7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlucarate dehydratase Not Available Escherichia coli (strain K12) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Hydroxy acids and derivatives
- Sub Class
- Medium-chain hydroxy acids and derivatives
- Direct Parent
- Medium-chain hydroxy acids and derivatives
- Alternative Parents
- Medium-chain fatty acids / Hydroxy fatty acids / Beta hydroxy acids and derivatives / Monosaccharides / Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acid salts / Polyols / Carboxylic acids / Organic oxides show 3 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WZLURCXZSPTANB-YVZJFKFKSA-L
- InChI
- InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1
- IUPAC Name
- (2R,3S,5S)-2,3,5-trihydroxyhexanedioate
- SMILES
- [H][C@](O)(C[C@]([H])(O)[C@@]([H])(O)C([O-])=O)C([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ecq
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 560.0 mg/mL ALOGPS logP -1.4 ALOGPS logP -2.4 Chemaxon logS 0.39 ALOGPS pKa (Strongest Acidic) 2.96 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 140.95 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 58.72 m3·mol-1 Chemaxon Polarizability 15.53 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9334 Blood Brain Barrier + 0.7547 Caco-2 permeable - 0.8679 P-glycoprotein substrate Non-substrate 0.7163 P-glycoprotein inhibitor I Non-inhibitor 0.9754 P-glycoprotein inhibitor II Non-inhibitor 0.9672 Renal organic cation transporter Non-inhibitor 0.9699 CYP450 2C9 substrate Non-substrate 0.8811 CYP450 2D6 substrate Non-substrate 0.8929 CYP450 3A4 substrate Non-substrate 0.7566 CYP450 1A2 substrate Non-inhibitor 0.9353 CYP450 2C9 inhibitor Non-inhibitor 0.9583 CYP450 2D6 inhibitor Non-inhibitor 0.9477 CYP450 2C19 inhibitor Non-inhibitor 0.9589 CYP450 3A4 inhibitor Non-inhibitor 0.9141 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9938 Ames test Non AMES toxic 0.9008 Carcinogenicity Non-carcinogens 0.819 Biodegradation Ready biodegradable 0.9867 Rat acute toxicity 1.7332 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9857 hERG inhibition (predictor II) Non-inhibitor 0.9672
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.54956 predictedDeepCCS 1.0 (2019) [M+H]+ 136.94557 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.2904 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlucarate dehydratase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Catalyzes the dehydration of glucarate to 5-keto-4-deoxy-D-glucarate (5-kdGluc). Also acts on L-idarate.
- Gene Name
- gudD
- Uniprot ID
- P0AES2
- Uniprot Name
- Glucarate dehydratase
- Molecular Weight
- 49140.715 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52